Information card for entry 4026175

Structure parameters

• Formula: C16 H16 N2
• Calculated formula: C16 H16 N2
• SMILES: N1=Cc2c([C@@H](N1C)Cc1ccccc1)cccc2
• Title of publication: Ring-Closure Reactions of 1,2-Diaza-4,5-benzoheptatrienyl Metal Compounds: Experiment and Theory
• Authors of publication: Tillmann Kleine; Klaus Bergander; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1979 - 1991
• a: 5.5133 ± 0.0002 Å
• b: 9.0665 ± 0.0003 Å
• c: 25.619 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.6 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No